[gmx-developers] Interactive Molecular Dynamics

Martin Höfling martin.hoefling at googlemail.com
Wed Feb 1 18:20:55 CET 2012

Hey Berk and others...,

2012/2/1 Berk Hess <hess at kth.se>

> Are there really only 4 extra conditionals in do_md?
> I assume those are within ifdef's.

Yes, actually now there are five since I added an imd_finalize to close the
force output file ;-). They are all in ifdefs just as the imd.h. I also
encapsulated the 2 headers and 2 .c files into ifdefs so that they appear
to be empty for the compiler when IMD is de-activated during compile time.
Maybe one can solve this nicer by changing the CMakeLists.txt .

> If that's the case we can put it in 4.6.
> The only question is then how this is configured in cmake and if should be
> on by default.

I'll upload a patch to gerrit the next days, the cmake changes should be in
there as well.

> -IMD logfile, similar to pullf.xvg

> -Wallcycle counters
> imlemented

> -Section for the Gromacs Manual
> has to be written

Best wishes

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20120201/19de0911/attachment.html>

More information about the gromacs.org_gmx-developers mailing list